7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C27H28N2O5 — CID 18505204

IUPAC7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCCC(=O)N1CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2C1C(=O)O
InChIInChI=1S/C27H28N2O5/c1-3-4-10-24(30)29-15-13-19-11-12-21(17-22(19)25(29)27(31)32)33-16-14-23-18(2)34-26(28-23)20-8-6-5-7-9-20/h3,5-9,11-12,17,25H,1,4,10,13-16H2,2H3,(H,31,32)
InChIKeySVHJQEFIRUDGJF-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.75
Rot. Bonds9

About 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 18505204) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID18505204
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC=CCCC(=O)N1CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2C1C(=O)O
InChIInChI=1S/C27H28N2O5/c1-3-4-10-24(30)29-15-13-19-11-12-21(17-22(19)25(29)27(31)32)33-16-14-23-18(2)34-26(28-23)20-8-6-5-7-9-20/h3,5-9,11-12,17,25H,1,4,10,13-16H2,2H3,(H,31,32)
InChIKeySVHJQEFIRUDGJF-UHFFFAOYSA-N
XLogP4.75
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505234
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186
2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
CID 70024856
7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87971510
methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 87971455
2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87971452
7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;2-methylpropan-2-amine
CID 87972106
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride
CID 70023414
2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 69058247
7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 68582003
(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91460654

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 18505204) is 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C=CCCC(=O)N1CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2C1C(=O)O.
What is the InChIKey of 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is SVHJQEFIRUDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-4-10-24(30)29-15-13-19-11-12-21(17-22(19)25(29)27(31)32)33-16-14-23-18(2)34-26(28-23)20-8-6-5-7-9-20/h3,5-9,11-12,17,25H,1,4,10,13-16H2,2H3,(H,31,32).
What are the key properties of 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 18505204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).